MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03525188

Type: Neutral
Formula: C₁₇H₁₉N₆O+

SMILES:

O(Cc1n(c2[n+](c1)cccc2)C)c1ccc(cc1)\C=N\N=C(N)N

InChI:

InChI=1/C17H19N6O/c1-22-14(11-23-9-3-2-4-16(22)23)12-24-15-7-5-13(6-8-15)10-20-21-17(18)19/h2-11H,12H2,1H3,(H4,18,19,21)/q+1/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7382 kcal/mol

Physical Properties
Molecular Weight: 323.38 g/mol	logS: -3.98145	SlogP: 1.5757	Reactive groups: 0

Topological Properties
Globularity: 0.00268237	Sterimol/B1: 2.04055	Sterimol/B2: 2.37651	Sterimol/B3: 2.51296
Sterimol/B4: 7.52298	Sterimol/L: 20.8364

Surface and Volume Properties
Accessible surface: 615.733	Positive charged surface: 456.229	Negative charged surface: 159.503	Volume: 316.375
Hydrophobic surface: 373.173	Hydrophilic surface: 242.56

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.